fixes

src/core/lb/LBWalberla.cpp

@@ -106,7 +106,7 @@ void LBWalberla::veto_kT(double kT) const {
   auto const energy_conversion =
       Utils::int_pow<2>(lb_params->get_agrid() / lb_params->get_tau());
   auto const lb_kT = lb_fluid->get_kT() * energy_conversion;
-  if (not ::Thermostat::are_kT_equal(lb_kT, kT)) {
+  if (not(::Thermostat::are_kT_equal(lb_kT, kT))) {
     throw std::runtime_error("Temperature change not supported by LB");
   }
 }

src/core/unit_tests/Verlet_list_test.cpp

@@ -77,8 +77,8 @@ struct IntegratorHelper : public ParticleFactory {
   /** Set particle to move along the x-axis. */
   virtual void set_particle_properties(int) const = 0;
   virtual char const *name() const = 0;
-  friend auto operator<<(std::ostream &os,
-                         IntegratorHelper const &obj) -> std::ostream & {
+  friend auto operator<<(std::ostream &os, IntegratorHelper const &obj)
+      -> std::ostream & {
     return os << obj.name();
   }
 };

src/python/espressomd/code_features.py

@@ -18,9 +18,6 @@
 # along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
 
-from . import code_info
-from . import utils
-
 
 class FeaturesError(Exception):
 
@@ -33,6 +30,8 @@ def has_features(*args):
     Check whether a list of features is a subset of the compiled-in features.
     """
 
+    from . import code_info
+    from . import utils
     lvl = utils.nesting_level(args)
     assert lvl in [1, 2], "has_features() takes strings as argument"
     if lvl == 2:
@@ -53,6 +52,8 @@ def missing_features(*args):
     Return a list of the missing features in the arguments.
     """
 
+    from . import code_info
+    from . import utils
     lvl = utils.nesting_level(args)
     assert lvl in [1, 2], "missing_features() takes strings as argument"
     if lvl == 2:

src/utils/include/utils/mask.hpp

@@ -54,11 +54,11 @@ auto mask_impl(Integral mask, T t, std::index_sequence<I...>) {
  * @return t partially zeroed out according to mask
  */
 template <class T, class Integral>
-auto mask(Integral mask,
-          T t) -> std::enable_if_t<std::is_unsigned_v<Integral> &&
-                                       (size_in_bits<Integral>::value >=
-                                        tuple_size<T>::value),
-                                   T> {
+auto mask(Integral mask, T t)
+    -> std::enable_if_t<std::is_unsigned_v<Integral> &&
+                            (size_in_bits<Integral>::value >=
+                             tuple_size<T>::value),
+                        T> {
   return detail::mask_impl(mask, t,
                            std::make_index_sequence<tuple_size<T>::value>{});
 }

src/utils/include/utils/math/bspline.hpp

@@ -28,8 +28,8 @@
 namespace Utils {
 /** @brief Formula of the B-spline. */
 template <int order, typename T>
-DEVICE_QUALIFIER auto
-bspline(int i, T x) -> std::enable_if_t<(order > 0) && (order <= 7), T> {
+DEVICE_QUALIFIER auto bspline(int i, T x)
+    -> std::enable_if_t<(order > 0) && (order <= 7), T> {
   DEVICE_ASSERT(i < order);
   DEVICE_ASSERT(x >= T(-0.5));
   DEVICE_ASSERT(x <= T(0.5));
@@ -206,8 +206,8 @@ template <class T> auto bspline(int i, T x, int k) {
 
 /** @brief Derivative of the B-spline. */
 template <int order, typename T = double>
-DEVICE_QUALIFIER auto
-bspline_d(int i, T x) -> std::enable_if_t<(order > 0) && (order <= 7), T> {
+DEVICE_QUALIFIER auto bspline_d(int i, T x)
+    -> std::enable_if_t<(order > 0) && (order <= 7), T> {
   DEVICE_ASSERT(i < order);
   DEVICE_ASSERT(x >= T(-0.5));
   DEVICE_ASSERT(x <= T(0.5));

src/utils/include/utils/serialization/memcpy_archive.hpp

@@ -123,14 +123,14 @@ template <class Derived> class BasicMemcpyArchive {
 
 public:
   template <class T>
-  auto
-  operator>>(T &value) -> std::enable_if_t<detail::use_serialize<T>::value> {
+  auto operator>>(T &value)
+      -> std::enable_if_t<detail::use_serialize<T>::value> {
     process(value);
   }
 
   template <class T>
-  auto
-  operator<<(T &value) -> std::enable_if_t<detail::use_serialize<T>::value> {
+  auto operator<<(T &value)
+      -> std::enable_if_t<detail::use_serialize<T>::value> {
     process(value);
   }
 

src/utils/tests/Vector_test.cpp

@@ -44,8 +44,7 @@
 using Utils::Vector;
 
 /* Number of nontrivial Baxter permutations of length 2n-1. (A001185) */
-#define TEST_NUMBERS                                                           \
-  { 0, 1, 1, 7, 21, 112, 456, 2603, 13203 }
+#define TEST_NUMBERS {0, 1, 1, 7, 21, 112, 456, 2603, 13203}
 
 constexpr int test_numbers[] = TEST_NUMBERS;
 constexpr std::size_t n_test_numbers = sizeof(test_numbers) / sizeof(int);

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_1_double_precision.h

@@ -116,7 +116,7 @@ class ReactionKernelIndexed_1_double_precision {
                                            double rate_coefficient,
                                            double stoech_0)
       : indexVectorID(indexVectorID_), rho_0ID(rho_0ID_), order_0_(order_0),
-        rate_coefficient_(rate_coefficient), stoech_0_(stoech_0){};
+        rate_coefficient_(rate_coefficient), stoech_0_(stoech_0) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_1_single_precision.h

@@ -116,7 +116,7 @@ class ReactionKernelIndexed_1_single_precision {
                                            float rate_coefficient,
                                            float stoech_0)
       : indexVectorID(indexVectorID_), rho_0ID(rho_0ID_), order_0_(order_0),
-        rate_coefficient_(rate_coefficient), stoech_0_(stoech_0){};
+        rate_coefficient_(rate_coefficient), stoech_0_(stoech_0) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_2_double_precision.h

@@ -121,7 +121,7 @@ class ReactionKernelIndexed_2_double_precision {
       : indexVectorID(indexVectorID_), rho_0ID(rho_0ID_), rho_1ID(rho_1ID_),
         order_0_(order_0), order_1_(order_1),
         rate_coefficient_(rate_coefficient), stoech_0_(stoech_0),
-        stoech_1_(stoech_1){};
+        stoech_1_(stoech_1) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_2_single_precision.h

@@ -121,7 +121,7 @@ class ReactionKernelIndexed_2_single_precision {
       : indexVectorID(indexVectorID_), rho_0ID(rho_0ID_), rho_1ID(rho_1ID_),
         order_0_(order_0), order_1_(order_1),
         rate_coefficient_(rate_coefficient), stoech_0_(stoech_0),
-        stoech_1_(stoech_1){};
+        stoech_1_(stoech_1) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_3_double_precision.h

@@ -122,7 +122,7 @@ class ReactionKernelIndexed_3_double_precision {
       : indexVectorID(indexVectorID_), rho_0ID(rho_0ID_), rho_1ID(rho_1ID_),
         rho_2ID(rho_2ID_), order_0_(order_0), order_1_(order_1),
         order_2_(order_2), rate_coefficient_(rate_coefficient),
-        stoech_0_(stoech_0), stoech_1_(stoech_1), stoech_2_(stoech_2){};
+        stoech_0_(stoech_0), stoech_1_(stoech_1), stoech_2_(stoech_2) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_3_single_precision.h

@@ -121,7 +121,7 @@ class ReactionKernelIndexed_3_single_precision {
       : indexVectorID(indexVectorID_), rho_0ID(rho_0ID_), rho_1ID(rho_1ID_),
         rho_2ID(rho_2ID_), order_0_(order_0), order_1_(order_1),
         order_2_(order_2), rate_coefficient_(rate_coefficient),
-        stoech_0_(stoech_0), stoech_1_(stoech_1), stoech_2_(stoech_2){};
+        stoech_0_(stoech_0), stoech_1_(stoech_1), stoech_2_(stoech_2) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_4_double_precision.h

@@ -125,7 +125,7 @@ class ReactionKernelIndexed_4_double_precision {
         rho_2ID(rho_2ID_), rho_3ID(rho_3ID_), order_0_(order_0),
         order_1_(order_1), order_2_(order_2), order_3_(order_3),
         rate_coefficient_(rate_coefficient), stoech_0_(stoech_0),
-        stoech_1_(stoech_1), stoech_2_(stoech_2), stoech_3_(stoech_3){};
+        stoech_1_(stoech_1), stoech_2_(stoech_2), stoech_3_(stoech_3) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_4_single_precision.h

@@ -125,7 +125,7 @@ class ReactionKernelIndexed_4_single_precision {
         rho_2ID(rho_2ID_), rho_3ID(rho_3ID_), order_0_(order_0),
         order_1_(order_1), order_2_(order_2), order_3_(order_3),
         rate_coefficient_(rate_coefficient), stoech_0_(stoech_0),
-        stoech_1_(stoech_1), stoech_2_(stoech_2), stoech_3_(stoech_3){};
+        stoech_1_(stoech_1), stoech_2_(stoech_2), stoech_3_(stoech_3) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_5_double_precision.h

@@ -130,7 +130,7 @@ class ReactionKernelIndexed_5_double_precision {
         order_3_(order_3), order_4_(order_4),
         rate_coefficient_(rate_coefficient), stoech_0_(stoech_0),
         stoech_1_(stoech_1), stoech_2_(stoech_2), stoech_3_(stoech_3),
-        stoech_4_(stoech_4){};
+        stoech_4_(stoech_4) {}
 
   void run(IBlock *block);
 

src/walberla_bridge/src/electrokinetics/reactions/generated_kernels/ReactionKernelIndexed_5_single_precision.h

@@ -130,7 +130,7 @@ class ReactionKernelIndexed_5_single_precision {
         order_3_(order_3), order_4_(order_4),
         rate_coefficient_(rate_coefficient), stoech_0_(stoech_0),
         stoech_1_(stoech_1), stoech_2_(stoech_2), stoech_3_(stoech_3),
-        stoech_4_(stoech_4){};
+        stoech_4_(stoech_4) {}
 
   void run(IBlock *block);
 

testsuite/python/constant_pH.py

@@ -17,7 +17,6 @@
 # along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
 
-# pylint: disable=cyclic-import
 import unittest as ut
 import numpy as np
 import espressomd

testsuite/python/ek_interface.py

@@ -385,7 +385,8 @@ def test_ek_bulk_reactions(self):
 
     def test_raise_if_read_only(self):
         ek_species = self.make_default_ek_species()
-        for key in {"lattice", "shape", "single_precision", "seed", "thermalized"}:
+        for key in {"lattice", "shape",
+                    "single_precision", "seed", "thermalized"}:
             with self.assertRaisesRegex(RuntimeError, f"(Parameter|Property) '{key}' is read-only"):
                 setattr(ek_species, key, 0)
 

testsuite/python/ibm.py

@@ -258,7 +258,8 @@ def test_tribend_checkpointing(self):
         system.bonded_inter.add(tribend_original)
         system.bonded_inter.add(tribend_unpickled)
         tribend_skip_init = pickle.loads(pickle.dumps(tribend_original))
-        for tribend in [tribend_original, tribend_unpickled, tribend_skip_init]:
+        for tribend in [tribend_original,
+                        tribend_unpickled, tribend_skip_init]:
             self.assertTrue(tribend.is_initialized)
             self.assertAlmostEqual(tribend.theta0, theta0, delta=1e-6)
             self.assertEqual(tribend.ind1, p1.id)

testsuite/python/lb_lees_edwards_particle_coupling.py

@@ -204,7 +204,8 @@ def test_viscous_coupling_with_offset(self):
                 np.testing.assert_allclose(
                     np.copy(n.last_applied_force), -w * np.copy(p.f))
 
-    def check_velocity_interpolation(self, pos_offset, shear_vel, test_positions):
+    def check_velocity_interpolation(
+            self, pos_offset, shear_vel, test_positions):
         system.lb = None
         system.part.clear()
         system.time_step = 1

testsuite/python/mpiio.py

@@ -70,7 +70,7 @@ def get_random_mock_particles():
             p1 = randint_different_from(0, npart, i)
             p2 = randint_different_from(0, npart, i)
 
-            # Don't add the same bond twice and don't use the same particle twice
+            # avoid adding the same bond twice or using the same particle twice
             if p1 != p2 and (btype, p1, p2) not in p.bonds:
                 p.bonds.append((btype, p1, p2))
         parts.append(p)